N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]propanamide

C34H39N5O6S — CID 46369792

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]propanamide
SMILESCOc1ccc(CCNC(=O)CCn2c(SCC(=O)N3CCN(c4ccccc4OC)CC3)nc3ccccc3c2=O)cc1OC
InChIInChI=1S/C34H39N5O6S/c1-43-28-11-7-6-10-27(28)37-18-20-38(21-19-37)32(41)23-46-34-36-26-9-5-4-8-25(26)33(42)39(34)17-15-31(40)35-16-14-24-12-13-29(44-2)30(22-24)45-3/h4-13,22H,14-21,23H2,1-3H3,(H,35,40)
InChIKeyLWMPTZKKLMUEIH-UHFFFAOYSA-N
MW645.78 g/mol
LogP3.61
Rot. Bonds13

About N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]propanamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]propanamide (PubChem CID 46369792) has the molecular formula C34H39N5O6S and a molecular weight of 645.78 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]propanamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]propanamide
PubChem CID46369792
Molecular FormulaC34H39N5O6S
Molecular Weight645.78 g/mol
Exact Mass645.26
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]propanamide
SMILESCOc1ccc(CCNC(=O)CCn2c(SCC(=O)N3CCN(c4ccccc4OC)CC3)nc3ccccc3c2=O)cc1OC
InChIInChI=1S/C34H39N5O6S/c1-43-28-11-7-6-10-27(28)37-18-20-38(21-19-37)32(41)23-46-34-36-26-9-5-4-8-25(26)33(42)39(34)17-15-31(40)35-16-14-24-12-13-29(44-2)30(22-24)45-3/h4-13,22H,14-21,23H2,1-3H3,(H,35,40)
InChIKeyLWMPTZKKLMUEIH-UHFFFAOYSA-N
XLogP3.61
TPSA115.23 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500645.78
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[4-oxo-2-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanylquinazolin-3-yl]propanamide
CID 6616232
3-[2-[2-(butan-2-ylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide
CID 23883045
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[4-oxo-2-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]sulfanylquinazolin-3-yl]propanamide
CID 46369775
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(8-oxo-6-phenacylsulfanyl-[1,3]dioxolo[4,5-g]quinazolin-7-yl)propanamide
CID 46369873
(2S)-2-[3-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-3-oxopropyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methoxypropyl)butanamide
CID 98359712
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[1-(2-oxo-2-pyrrolidin-1-ylethyl)benzimidazol-2-yl]sulfanylacetamide
CID 3229873
2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide
CID 1155446
2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3,4-dimethylphenyl)acetamide
CID 4283443
N-(2-methoxyethyl)-2-[4-oxo-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]quinazolin-2-yl]sulfanylacetamide
CID 4569711
2-benzylsulfanyl-3-[2-(3,4-dimethoxyphenyl)ethyl]quinazolin-4-one
CID 41078081
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoacetamide
CID 108506291
2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide
CID 1153720

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]propanamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]propanamide (CID 46369792) is N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]propanamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]propanamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]propanamide is COc1ccc(CCNC(=O)CCn2c(SCC(=O)N3CCN(c4ccccc4OC)CC3)nc3ccccc3c2=O)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]propanamide?
The InChIKey is LWMPTZKKLMUEIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39N5O6S/c1-43-28-11-7-6-10-27(28)37-18-20-38(21-19-37)32(41)23-46-34-36-26-9-5-4-8-25(26)33(42)39(34)17-15-31(40)35-16-14-24-12-13-29(44-2)30(22-24)45-3/h4-13,22H,14-21,23H2,1-3H3,(H,35,40).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]propanamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]propanamide has a molecular weight of 645.78 g/mol, XLogP of 3.61, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]propanamide is sourced from PubChem (CID 46369792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).